Geometry & MOs

Info

ID:	42279
PubChem CID:	8149388
Reduced:	SN3O3C21H32 (1)
Stoich.:	AB3C3D21E32 (1)
Weight, g/mol:	405.208613
ΔH_f, kcal/mol:	-129.22
Dipole, Da:	8.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818665
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCC(CC3)C(=O)OCC)C

DOS

IR

Vibrations